(Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one

C11H10F2O3 — CID 7147454

IUPAC(Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
SMILESCOc1cccc(/C(O)=C/C(=O)C(F)F)c1
InChIInChI=1S/C11H10F2O3/c1-16-8-4-2-3-7(5-8)9(14)6-10(15)11(12)13/h2-6,11,14H,1H3/b9-6-
InChIKeyAIMVPAIFNOLOFG-TWGQIWQCSA-N
MW228.19 g/mol
LogP2.43
Rot. Bonds4

About (Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one

(Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one (PubChem CID 7147454) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is (Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
PubChem CID7147454
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name(Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
SMILESCOc1cccc(/C(O)=C/C(=O)C(F)F)c1
InChIInChI=1S/C11H10F2O3/c1-16-8-4-2-3-7(5-8)9(14)6-10(15)11(12)13/h2-6,11,14H,1H3/b9-6-
InChIKeyAIMVPAIFNOLOFG-TWGQIWQCSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
CID 74687568
1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 871908
methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 89262443
ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate
CID 170923420
2-[2-hydroxy-2-(3-methoxyphenyl)ethenyl]phenol
CID 141465495
(Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
CID 46248684
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
(Z)-N-(4-ethylphenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
CID 46248677
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one?
The IUPAC name of (Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one (CID 7147454) is (Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for (Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one is COc1cccc(/C(O)=C/C(=O)C(F)F)c1.
What is the InChIKey of (Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one?
The InChIKey is AIMVPAIFNOLOFG-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-16-8-4-2-3-7(5-8)9(14)6-10(15)11(12)13/h2-6,11,14H,1H3/b9-6-.
What are the key properties of (Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one?
(Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one has a molecular weight of 228.19 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 7147454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).